2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C18H19F4N3O3 — CID 58503748

IUPAC2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OC(C)(C)F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F4N3O3/c1-11(2)27-14-8-12(7-13(9-14)18(20,21)22)16-23-10-25(24-16)6-5-15(26)28-17(3,4)19/h5-11H,1-4H3/b6-5-
InChIKeyVEEUIXWZYOLGAX-WAYWQWQTSA-N
MW401.36 g/mol
LogP4.47
Rot. Bonds6

About 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 58503748) has the molecular formula C18H19F4N3O3 and a molecular weight of 401.36 g/mol. Its IUPAC name is 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID58503748
Molecular FormulaC18H19F4N3O3
Molecular Weight401.36 g/mol
Exact Mass401.14
IUPAC Name2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C\C(=O)OC(C)(C)F)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H19F4N3O3/c1-11(2)27-14-8-12(7-13(9-14)18(20,21)22)16-23-10-25(24-16)6-5-15(26)28-17(3,4)19/h5-11H,1-4H3/b6-5-
InChIKeyVEEUIXWZYOLGAX-WAYWQWQTSA-N
XLogP4.47
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 58503748) is 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Oc1cc(-c2ncn(/C=C\C(=O)OC(C)(C)F)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is VEEUIXWZYOLGAX-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H19F4N3O3/c1-11(2)27-14-8-12(7-13(9-14)18(20,21)22)16-23-10-25(24-16)6-5-15(26)28-17(3,4)19/h5-11H,1-4H3/b6-5-.
What are the key properties of 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 401.36 g/mol, XLogP of 4.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 58503748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).